2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one

C25H20F3N3O3S — CID 58777471

IUPAC2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4ccc(C(F)(F)F)cc4)CC3)c3c2c2c(cccc12)C3
InChIInChI=1S/C25H20F3N3O3S/c26-25(27,28)16-4-6-17(7-5-16)30-10-12-31(13-11-30)35(33,34)21-9-8-20-23-19(21)14-15-2-1-3-18(22(15)23)24(32)29-20/h1-9H,10-14H2,(H,29,32)
InChIKeyHPZHQYHZHZKMEG-UHFFFAOYSA-N
MW499.51 g/mol
LogP4.12
Rot. Bonds3

About 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one

2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one (PubChem CID 58777471) has the molecular formula C25H20F3N3O3S and a molecular weight of 499.51 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one
PubChem CID58777471
Molecular FormulaC25H20F3N3O3S
Molecular Weight499.51 g/mol
Exact Mass499.12
IUPAC Name2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4ccc(C(F)(F)F)cc4)CC3)c3c2c2c(cccc12)C3
InChIInChI=1S/C25H20F3N3O3S/c26-25(27,28)16-4-6-17(7-5-16)30-10-12-31(13-11-30)35(33,34)21-9-8-20-23-19(21)14-15-2-1-3-18(22(15)23)24(32)29-20/h1-9H,10-14H2,(H,29,32)
InChIKeyHPZHQYHZHZKMEG-UHFFFAOYSA-N
XLogP4.12
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one?
The IUPAC name of 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one (CID 58777471) is 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one.
What is the SMILES notation for 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one?
The canonical SMILES for 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one is O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4ccc(C(F)(F)F)cc4)CC3)c3c2c2c(cccc12)C3.
What is the InChIKey of 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one?
The InChIKey is HPZHQYHZHZKMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O3S/c26-25(27,28)16-4-6-17(7-5-16)30-10-12-31(13-11-30)35(33,34)21-9-8-20-23-19(21)14-15-2-1-3-18(22(15)23)24(32)29-20/h1-9H,10-14H2,(H,29,32).
What are the key properties of 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one?
2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one has a molecular weight of 499.51 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one is sourced from PubChem (CID 58777471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).